Gaussian 09 GINC-KIMIK2068 CBGUSER 000276292 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:23,21,22,18,19,13,15,16,12,17,8,20,14,10,9,7,5,11,6,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s4s8;;s2s5;s6;s9s12;s1;s7;s7;s11s14;s10s15;s10s16;s4s10;s3;s3;s14;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17904.inp" -scrdir="/scratch/" chk=000276292.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 6 14 11 7 21 22 9 20 6 8 11 12 15 16 9 24 13 18 19 20 17 13 25 26 17 23 18 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.3964 1.3913 1.2142 1.4186 1.488 1.4879 1.4268 1.3006 1.3985 1.4049 1.4901 1.407 1.4186 1.4165 1.4006 1.0941 1.4211 1.4077 1.4072 1.4706 1.4673 1.3863 1.0884 1.0931 1.3457 1.4812 1.3886 1.0874 1.3898 1.0874 1.0902 1.0912 1.0946 1.1051 1.1048 1.1026 1.1015 1.105 1.1016 1.1025 1.1025 1.104 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 6 7 7 21 9 6 6 8 1 1 5 3 3 15 5 5 9 4 4 8 18 18 19 2 2 5 6 6 13 9 9 12 1 1 17 7 7 18 7 7 19 11 11 14 10 10 15 10 10 16 4 4 10 3 3 3 33 33 34 3 3 3 36 36 37 14 14 14 39 39 40 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 21 22 22 20 8 11 11 5 12 12 15 16 16 9 24 24 8 13 13 19 20 20 5 17 17 13 25 25 12 26 26 17 23 23 18 27 27 19 28 28 14 29 29 15 30 30 16 31 31 10 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.8213 117.221 117.2137 111.9313 121.6355 118.3266 120.2092 121.4642 122.5466 114.5905 122.8628 120.4879 120.7188 118.5133 120.0181 118.4005 121.5757 123.828 115.7744 120.2405 118.6846 119.2943 122.021 122.7652 123.7412 113.493 118.0975 119.9999 121.9018 120.4505 118.9632 120.5862 123.2006 108.0859 128.7135 120.4008 120.3491 119.2448 120.4569 120.4809 119.0576 122.7263 115.4922 121.7815 120.9955 119.8344 119.1699 120.9457 119.2124 119.8415 120.2629 125.0049 114.7301 109.6806 109.5198 113.5592 106.8007 108.5239 108.5278 109.6254 113.5801 109.5451 108.5122 106.805 108.5439 111.3685 112.1277 111.4123 107.1489 107.3283 107.189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 6 6 21 21 22 22 7 7 7 22 22 22 7 7 7 21 21 21 20 20 9 9 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 3 3 16 16 3 3 15 15 5 5 24 24 4 4 8 8 19 19 20 20 18 18 20 20 18 18 19 19 2 2 5 5 6 6 25 25 1 1 23 23 1 1 1 17 17 17 7 7 27 27 7 7 28 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 6 6 14 14 7 7 7 7 21 21 21 21 21 21 22 22 22 22 22 22 9 9 20 20 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 9 9 9 9 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 13 13 13 13 17 17 17 17 23 23 23 23 23 23 18 18 18 18 19 19 19 19 5 12 17 23 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 8 13 10 32 1 12 1 12 9 24 9 24 2 17 2 17 13 25 13 25 18 27 18 27 19 28 19 28 4 13 4 13 12 26 12 26 15 30 15 30 16 31 16 31 4 32 4 32 14 29 14 29 9 26 9 26 11 29 11 29 39 40 41 39 40 41 10 30 10 30 10 31 10 31 -0.3512 179.5428 0.4366 -179.619 25.0465 -161.121 162.5067 -23.6608 -55.2633 -172.1669 66.341 165.1404 48.2368 -73.2553 55.5261 -66.037 172.4177 -164.8744 73.5625 -47.9828 -40.9138 143.6465 178.9504 -1.5966 179.9681 0.0828 -0.1328 179.982 0.177 -178.9751 -179.7209 1.1271 -179.2358 0.5068 0.6601 -179.5973 -179.7986 -0.1109 0.0951 179.7827 173.3912 -5.7628 -0.5753 -179.7293 -173.3689 5.852 0.5831 179.8041 -175.8549 -0.6089 3.2695 178.5156 176.4099 -3.4715 0.7946 -179.0868 -0.2759 179.8942 179.6145 -0.2153 0.2834 -179.941 -179.604 0.1717 177.8229 -1.6837 -2.2904 178.2029 179.2982 -0.705 -0.4415 179.5552 -0.5284 179.3511 179.7903 -0.3303 -0.0212 179.9822 -179.9535 0.05 119.8411 -0.218 -120.3588 -60.2186 179.7224 59.5816 0.4309 -179.7382 179.5941 -0.575 -0.4465 179.7792 -179.6785 0.5473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 11412 LenP2D= 35945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00522 0.00747 0.00815 0.01155 0.01190 0.01259 0.01593 0.01637 0.01660 0.01734 0.01768 0.01843 0.01848 0.01903 0.01932 0.02006 0.02010 0.02023 0.02031 0.02045 0.02055 0.02062 0.02099 0.02113 0.02127 0.02137 0.02153 0.02324 0.02961 0.03831 0.04278 0.06969 0.06992 0.07127 0.07325 0.07426 0.07468 0.15191 0.15626 0.15917 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16045 0.16091 0.16118 0.16162 0.16392 0.21796 0.22043 0.22120 0.22849 0.23011 0.23518 0.23953 0.23993 0.24584 0.24929 0.24973 0.24992 0.24999 0.25004 0.25191 0.25457 0.27064 0.32301 0.32606 0.32873 0.33150 0.33241 0.33265 0.33365 0.33407 0.33415 0.33427 0.33532 0.33581 0.33834 0.34291 0.34356 0.34455 0.34530 0.34699 0.34754 0.34804 0.35013 0.35280 0.35630 0.36058 0.36694 0.39487 0.39993 0.41289 0.41483 0.41842 0.43101 0.43469 0.44447 0.44585 0.45085 0.45780 0.45859 0.46159 0.47319 0.49503 0.50481 0.55476 0.67008 0.87989 RFO step: Lambda=-2.81492775D-07. 1 2 3 0.00223362 0.00000284 0.00000000 0.00000116 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.67081 2.64632 2.41248 2.63445 2.77728 2.77808 2.67456 2.48919 2.68113 2.67460 2.81876 2.66966 2.71052 2.71746 2.67962 2.07074 2.70659 2.68999 2.69462 2.75825 2.76975 2.64874 2.06691 2.06775 2.59969 2.84660 2.65009 2.06603 2.64312 2.06664 2.06632 2.07454 2.06943 2.10101 2.09474 2.08058 2.09533 2.09468 2.09476 2.08065 2.08699 2.08121 2.08670 2.07540 2.09637 2.09867 2.08808 2.11366 2.07134 2.09623 2.11560 2.12562 2.03455 2.12292 2.11601 2.11284 2.05433 2.11136 2.04401 2.12735 2.16776 2.04391 2.07006 2.05577 2.09760 2.12981 2.13802 2.14920 1.99596 2.07378 2.08586 2.12351 2.11645 2.05671 2.11002 2.12622 1.94740 2.20956 2.10476 2.10145 2.07698 2.11083 2.09699 2.07537 2.14693 2.05589 2.08036 2.12318 2.08070 2.07930 2.11749 2.05901 2.10668 2.14336 2.12069 2.01888 1.94891 1.91039 1.95023 1.88328 1.88478 1.88389 1.95009 1.95052 1.90936 1.88517 1.88298 1.88331 1.93605 1.92214 1.93579 1.89450 1.87842 1.89561 -0.00156 3.12570 -0.00055 -3.14144 0.00383 -3.13831 3.13391 -0.00823 -1.04999 -3.13421 1.06317 2.10304 0.01882 -2.06698 1.05922 -1.05547 -3.14006 -2.09383 2.07466 -0.00992 -0.60951 2.59107 3.05929 -0.10782 3.13962 0.01307 0.00446 -3.12209 0.00253 -3.10676 3.13762 0.02832 3.13967 -0.00497 0.00467 -3.13996 -3.13195 0.00078 -0.00466 3.12807 3.13869 -0.00364 -0.00237 3.13849 -3.13973 0.00206 0.00133 -3.14007 -3.10734 -0.02557 0.00039 3.08217 3.12038 -0.02467 0.03436 -3.11070 -0.00035 -3.13881 3.13813 -0.00033 -0.00072 3.14037 -3.13913 0.00195 3.12057 0.00312 -0.02428 3.14146 3.14157 -0.00204 0.00304 -3.14057 -0.01944 3.12572 3.13122 -0.00680 -0.00036 -3.13990 3.14043 0.00088 2.08101 -0.01671 -2.11565 -1.05984 3.12563 1.02668 0.00192 3.14039 -3.13895 -0.00048 0.00020 -3.14087 -3.14158 0.00053 -0.00003 -0.00001 0.00016 0.00011 -0.00004 -0.00002 -0.00006 0.00001 0.00002 -0.00003 -0.00006 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00009 -0.00011 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00008 -0.00006 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 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-0.00250 -0.00242 -0.00248 -0.00012 -0.00022 -0.00039 -0.00049 0.00021 0.00026 0.00026 0.00032 -0.00007 0.00011 0.00028 0.00010 0.00008 0.00011 -0.00021 0.00003 0.00005 -0.00002 -0.00022 -0.00004 0.00003 0.00006 0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00014 -0.00017 -0.00006 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00008 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00015 0.00022 0.00035 -0.00056 -0.00016 -0.00003 -0.00006 0.00010 0.00010 -0.00009 -0.00001 0.00001 0.00022 -0.00022 0.00000 0.00008 -0.00009 -0.00031 0.00029 0.00002 -0.00009 0.00007 0.00002 0.00001 -0.00011 0.00010 0.00006 -0.00005 -0.00001 -0.00004 0.00016 -0.00012 0.00005 -0.00021 0.00016 0.00015 0.00005 -0.00020 0.00011 0.00010 -0.00021 -0.00003 0.00022 -0.00019 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00004 -0.00002 -0.00018 0.00024 -0.00003 -0.00004 -0.00011 0.00011 0.00006 0.00002 0.00000 -0.00008 -0.00008 0.00007 -0.00009 0.00018 -0.00011 -0.00006 -0.00014 0.00003 0.00014 0.00015 -0.00017 -0.00024 0.00010 0.00029 0.00044 0.00016 0.00145 0.00117 0.00029 0.00020 0.00027 -0.00072 -0.00081 -0.00074 -0.00130 -0.00133 -0.00146 -0.00029 -0.00032 -0.00045 -0.00135 -0.00123 -0.00126 0.00066 0.00001 0.00010 -0.00002 0.00006 -0.00005 0.00005 -0.00002 0.00008 -0.00080 0.00025 -0.00083 0.00021 0.00005 -0.00005 -0.00002 -0.00012 0.00049 0.00083 0.00076 0.00110 -0.00054 -0.00061 -0.00081 -0.00088 0.00005 -0.00007 -0.00004 -0.00016 0.00001 -0.00001 0.00014 0.00012 -0.00047 -0.00039 -0.00052 -0.00044 0.00042 0.00040 0.00046 0.00045 0.00122 -0.00059 0.00117 -0.00064 0.00073 0.00078 -0.00032 -0.00028 -0.00010 -0.00007 0.00000 0.00003 0.00016 0.00011 -0.00007 -0.00011 -0.00266 -0.00259 -0.00265 -0.00246 -0.00238 -0.00244 -0.00012 -0.00020 -0.00046 -0.00053 0.00023 0.00025 0.00029 0.00031 2.67073 2.64643 2.41276 2.63454 2.77736 2.77819 2.67435 2.48922 2.68118 2.67458 2.81854 2.66962 2.71056 2.71752 2.67965 2.07075 2.70657 2.68995 2.69462 2.75811 2.76958 2.64868 2.06692 2.06774 2.59966 2.84659 2.65005 2.06601 2.64307 2.06661 2.06632 2.07453 2.06945 2.10100 2.09479 2.08059 2.09525 2.09461 2.09477 2.08066 2.08699 2.08121 2.08666 2.07525 2.09659 2.09902 2.08752 2.11350 2.07131 2.09616 2.11570 2.12572 2.03447 2.12291 2.11602 2.11306 2.05411 2.11136 2.04409 2.12726 2.16745 2.04419 2.07008 2.05569 2.09767 2.12982 2.13802 2.14910 1.99606 2.07384 2.08581 2.12350 2.11641 2.05687 2.10990 2.12627 1.94719 2.20973 2.10491 2.10150 2.07678 2.11094 2.09709 2.07516 2.14690 2.05610 2.08018 2.12319 2.08070 2.07929 2.11754 2.05901 2.10663 2.14334 2.12050 2.01912 1.94888 1.91034 1.95012 1.88339 1.88484 1.88391 1.95008 1.95043 1.90929 1.88524 1.88289 1.88349 1.93594 1.92208 1.93565 1.89453 1.87856 1.89576 -0.00173 3.12546 -0.00045 -3.14115 0.00427 -3.13815 3.13536 -0.00706 -1.04970 -3.13401 1.06344 2.10232 0.01801 -2.06772 1.05793 -1.05680 -3.14151 -2.09411 2.07434 -0.01037 -0.61087 2.58985 3.05803 -0.10716 3.13963 0.01317 0.00444 -3.12202 0.00248 -3.10672 3.13760 0.02840 3.13887 -0.00472 0.00384 -3.13975 -3.13190 0.00073 -0.00468 3.12794 3.13918 -0.00281 -0.00162 3.13959 -3.14027 0.00145 0.00052 -3.14094 -3.10729 -0.02563 0.00035 3.08200 3.12039 -0.02469 0.03450 -3.11058 -0.00082 -3.13920 3.13761 -0.00077 -0.00030 3.14077 -3.13867 0.00240 3.12179 0.00253 -0.02310 3.14082 -3.14088 -0.00126 0.00272 -3.14085 -0.01954 3.12565 3.13122 -0.00678 -0.00020 -3.13979 3.14036 0.00077 2.07835 -0.01929 -2.11830 -1.06230 3.12324 1.02424 0.00180 3.14019 -3.13941 -0.00102 0.00043 -3.14063 -3.14129 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000025 0.009507 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.397335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 6 14 11 7 21 22 9 20 6 8 11 12 15 16 9 24 13 18 19 20 17 13 25 26 17 23 18 27 19 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4133 1.4004 1.2766 1.3941 1.4697 1.4701 1.4153 1.3172 1.4188 1.4153 1.4916 1.4127 1.4343 1.438 1.418 1.0958 1.4323 1.4235 1.4259 1.4596 1.4657 1.4017 1.0938 1.0942 1.3757 1.5064 1.4024 1.0933 1.3987 1.0936 1.0935 1.0978 1.0951 1.1118 1.1085 1.101 1.1088 1.1085 1.1085 1.101 1.1044 1.1013 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 6 7 7 21 9 6 6 8 1 1 5 3 3 15 5 5 9 4 4 8 18 18 19 2 2 5 6 6 13 9 9 12 1 1 17 7 7 18 7 7 19 11 11 14 10 10 15 10 10 16 4 4 10 3 3 3 33 33 34 3 3 3 36 36 37 14 14 14 39 39 40 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 21 22 22 20 8 11 11 5 12 12 15 16 16 9 24 24 8 13 13 19 20 20 5 17 17 13 25 25 12 26 26 17 23 23 18 27 27 19 28 28 14 29 29 15 30 30 16 31 31 10 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.9116 120.1132 120.2452 119.6384 121.1036 118.6789 120.1049 121.2151 121.7892 116.5714 121.6342 121.2385 121.0569 117.7047 120.9717 117.1131 121.8883 124.2037 117.1071 118.6055 117.7872 120.1836 122.0289 122.4993 123.1403 114.3601 118.8188 119.5109 121.6683 121.2637 117.8409 120.8951 121.8234 111.5779 126.5987 120.5939 120.404 119.0021 120.9416 120.1485 118.91 123.0103 117.7937 119.1959 121.649 119.2154 119.1353 121.3235 117.9727 120.7038 122.8055 121.5063 115.6733 111.6645 109.4571 111.7399 107.904 107.9898 107.939 111.7316 111.7564 109.3984 108.0121 107.8868 107.9055 110.9274 110.1306 110.9126 108.5467 107.6258 108.6105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 6 6 21 21 22 22 7 7 7 22 22 22 7 7 7 21 21 21 20 20 9 9 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 3 3 16 16 3 3 15 15 5 5 24 24 4 4 8 8 19 19 20 20 18 18 20 20 18 18 19 19 2 2 5 5 6 6 25 25 1 1 23 23 1 1 1 17 17 17 7 7 27 27 7 7 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 6 6 14 14 7 7 7 7 21 21 21 21 21 21 22 22 22 22 22 22 9 9 20 20 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 9 9 9 9 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 13 13 13 13 17 17 17 17 23 23 23 23 23 23 18 18 18 18 19 19 19 5 12 17 23 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 8 13 10 32 1 12 1 12 9 24 9 24 2 17 2 17 13 25 13 25 18 27 18 27 19 28 19 28 4 13 4 13 12 26 12 26 15 30 15 30 16 31 16 31 4 32 4 32 14 29 14 29 9 26 9 26 11 29 11 29 39 40 41 39 40 41 10 30 10 30 10 31 10 -0.0895 179.0896 -0.0314 -179.9914 0.2197 -179.8119 179.5601 -0.4715 -60.1603 -179.577 60.9152 120.4953 1.0786 -118.4292 60.6891 -60.4741 -179.912 -119.9673 118.8694 -0.5684 -34.9225 148.4576 175.2844 -6.1778 179.8868 0.749 0.2553 -178.8825 0.1449 -178.0044 179.7722 1.6228 179.8896 -0.2846 0.2676 -179.9066 -179.4474 0.0444 -0.2668 179.225 179.8336 -0.2083 -0.1359 179.8222 -179.8932 0.1178 0.0763 -179.9127 -178.0376 -1.4648 0.0223 176.5951 178.7849 -1.4137 1.9688 -178.2298 -0.0198 -179.8405 179.8016 -0.019 -0.041 179.93 -179.859 0.112 178.7954 0.1786 -1.3909 179.9923 -180.0012 -0.117 0.1742 -179.9416 -1.1141 179.0906 179.4055 -0.3898 -0.0205 -179.9031 179.9332 0.0506 119.2332 -0.9571 -121.2176 -60.7245 179.0852 58.8247 0.1102 179.931 -179.8485 -0.0277 0.0114 -179.9588 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,21,22,18,19,13,15,16,12,17,8,20,14,10,9,7,5,11,6,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s4s8;;s2s5;s6;s9s12;s1;s7;s7;s11s14;s10s15;s10s16;s4s10;s3;s3;s14;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.115810 0.000000 12.059350 10.764569 0.000000 5.583381 5.269442 6.486101 0.000000 2.450965 2.377605 10.040585 3.762611 0.000000 1.396418 3.619216 10.664504 4.191634 1.398545 0.000000 10.659576 9.376437 1.418594 5.097754 8.622957 9.263849 0.000000 3.709251 2.885989 8.643215 2.494443 1.404893 2.407123 7.225300 0.000000 4.163570 4.282996 7.896863 1.426773 2.429838 2.769237 6.499432 1.400585 0.000000 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-26.7593 -19.5708 15.8090 2.6444 -4.3812 64.5311 -45.3183 36.8366 16.3538 18.9788 46.5694 5.2154 7.2691 23.8145 -30.8751 -12940.6950 -1218.6674 -459.0779 224.6326 216.1302 108.5418 169.1677 -37.6563 155.8911 -3218.1547 -2987.3229 -269.1397 -78.5309 -36.5083 -3.6423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,21,22,18,19,13,15,16,12,17,8,20,14,10,9,7,5,11,6,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s4s8;;s2s5;s6;s9s12;s1;s7;s7;s11s14;s10s15;s10s16;s4s10;s3;s3;s14;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.189444 0.000000 12.166023 10.592452 0.000000 5.649826 5.290450 6.552899 0.000000 2.474502 2.429194 10.035135 3.786451 0.000000 1.413330 3.695449 10.753634 4.238889 1.418794 0.000000 10.780039 9.265194 1.394089 5.183216 8.648324 9.368485 0.000000 3.748129 2.914119 8.620886 2.504029 1.415337 2.437931 7.235165 0.000000 4.238506 4.330914 7.939959 1.415318 2.465663 2.826090 6.560139 1.417995 0.000000 7.925138 6.615883 4.273475 2.439023 5.795661 6.518208 2.879393 4.390666 3.741365 0.000000 2.912872 1.276627 10.917334 5.036706 1.491623 2.522088 9.549699 2.533049 3.837033 6.761778 0.000000 2.404065 4.897497 10.246560 3.729164 2.472106 1.412721 8.888365 2.839291 2.469767 6.130681 3.830360 0.000000 3.689442 5.135847 8.877625 2.429371 2.832601 2.422691 7.531657 2.450885 1.432266 4.834122 4.323930 1.401653 0.000000 1.400370 3.664137 12.866078 6.497011 2.837837 2.423273 11.477438 4.252116 5.095853 8.615169 2.497550 3.688801 4.844628 0.000000 10.261039 8.394915 2.464718 4.903518 8.021045 8.872386 1.434347 6.627120 6.162306 2.467358 8.786618 8.563278 7.282559 10.838911 0.000000 9.970966 8.907533 2.465725 4.329003 7.989559 8.561449 1.438016 6.599784 5.741052 2.462368 9.031407 7.946836 6.561355 10.777285 2.458276 0.000000 2.425955 2.413276 12.337934 6.262631 2.485300 2.809896 10.962418 3.806224 4.948961 8.143305 1.465691 4.220528 5.091542 1.375696 10.219317 10.390622 0.000000 8.901244 7.071515 3.741492 3.716171 6.651817 7.524554 2.464038 5.271631 4.877102 1.423480 7.420106 7.286131 6.059703 9.457614 1.402369 2.817412 8.843068 0.000000 8.572930 7.673104 3.742212 2.931399 6.619419 7.163542 2.468297 5.243243 4.343609 1.425931 7.711051 6.562125 5.184166 9.392284 2.824889 1.398679 9.043669 2.439693 0.000000 6.491000 5.354319 5.732928 1.317224 4.363142 5.091516 4.338843 2.974418 2.379987 1.459603 5.380324 4.799452 3.591964 7.170175 3.794731 3.805789 6.730374 2.499195 2.524151 0.000000 13.079800 11.168820 1.469676 7.575604 10.856866 11.678891 2.481793 9.451367 8.912037 5.171922 11.616113 11.279068 9.943401 13.686197 2.875648 3.810756 13.059485 4.278008 4.949919 6.591793 0.000000 12.846534 11.571610 1.470095 7.205331 10.833163 11.437185 2.483803 9.431833 8.617018 5.169978 11.808571 10.803706 9.411236 13.636237 3.810139 2.876705 13.198583 4.947507 4.275322 6.599020 2.541265 0.000000 2.404520 4.987300 14.346760 7.923657 4.335230 3.730423 12.957183 5.745846 6.511530 10.091036 3.922364 4.801401 6.089368 1.506357 12.330576 12.226674 2.575398 10.947069 10.835479 8.642877 15.179848 15.093252 0.000000 4.618282 2.568026 8.216200 2.802768 2.148855 3.415358 6.854321 1.095787 2.202979 4.113715 2.704688 3.933893 3.461052 4.877213 6.120160 6.390611 4.144976 4.776220 5.121066 2.823986 8.933397 9.126913 6.382264 0.000000 2.602489 5.841182 11.022676 4.612624 3.454157 2.171261 9.690364 3.932823 3.469685 7.010428 4.692747 1.093762 2.184188 3.999909 9.446953 8.678438 4.817060 8.207216 7.322154 5.739831 12.104598 11.495754 4.824186 5.027028 0.000000 4.577776 6.205661 8.609301 2.604774 3.926373 3.425056 7.320549 3.430694 2.170826 4.840345 5.417728 2.176446 1.094204 5.820466 7.249016 6.238435 6.158701 6.145811 4.930081 3.824125 9.759368 9.010091 6.977520 4.356364 2.537738 0.000000 11.023146 8.881535 2.722050 5.846272 8.732467 9.659123 2.199981 7.369740 7.032883 3.446607 9.380309 9.437859 8.200490 11.518208 1.093293 3.459268 10.819400 2.156073 3.917986 4.654752 2.528243 4.186453 13.009652 6.770608 10.346970 8.222556 0.000000 10.543656 9.735312 2.717865 4.977519 8.686056 9.150882 2.200815 7.330866 6.371154 3.443005 9.790822 8.427934 7.037922 11.420141 3.457343 1.093619 11.111536 3.910885 2.152033 4.674688 4.181967 2.523499 12.839271 7.206676 9.074058 6.587279 4.378776 0.000000 3.407005 2.675409 13.083257 7.205659 3.481829 3.903164 11.723523 4.711000 5.940792 8.951400 2.199656 5.313148 6.168036 2.134413 10.913135 11.227337 1.093451 9.549740 9.909016 7.571177 13.733542 13.992819 2.818721 4.873802 5.883373 7.241499 11.445693 11.980071 0.000000 8.700640 6.548722 4.622933 4.025345 6.398151 7.378993 3.453113 5.095374 4.952885 2.181044 7.003378 7.314302 6.211338 9.130928 2.161230 3.915210 8.421772 1.097801 3.436940 2.710214 4.904640 5.922678 10.612395 4.483050 8.282350 6.453989 2.466936 5.008679 9.051988 0.000000 8.070024 7.637946 4.634800 2.603440 6.314529 6.685953 3.464880 5.018957 3.946854 2.167347 7.519243 5.948693 4.565935 8.987406 3.919816 2.172487 8.770013 3.425478 1.095097 2.727109 5.932751 4.919130 10.384248 5.093072 6.622438 4.184608 5.012771 2.486578 9.692609 4.332979 0.000000 6.314275 4.710371 6.283576 2.121759 4.067733 4.979132 4.913205 2.759629 2.645117 2.184645 4.875161 4.947963 3.946651 6.827863 4.067476 4.646536 6.253020 2.666773 3.487807 1.111806 6.942088 7.308784 8.308051 2.385985 5.949233 4.394630 4.728127 5.602233 7.011338 2.403935 3.821492 0.000000 13.026879 11.157395 2.142790 7.617533 10.833563 11.640610 2.815497 9.450341 8.916224 5.210409 11.590449 11.244915 9.930166 13.631991 2.859265 4.177236 13.016741 4.189602 5.172586 6.567486 1.108491 3.289472 15.113221 8.952769 12.061131 9.753193 2.317081 4.674153 13.689551 4.677421 6.191977 6.812300 0.000000 14.109456 12.237989 2.109533 8.556993 11.905889 12.703474 3.386184 10.495770 9.916365 6.187298 12.682445 12.260950 10.907395 14.739381 3.960458 4.575223 14.125891 5.361458 5.825831 7.625769 1.100996 2.574685 16.231847 9.991742 13.059957 10.668911 3.616060 4.729655 14.805356 6.005595 6.742951 8.019665 1.786430 0.000000 12.999958 10.770346 2.143960 7.632311 10.686591 11.615206 2.821859 9.296044 8.910334 5.221598 11.324093 11.340648 10.048027 13.505515 2.873355 4.180365 12.784013 4.204377 5.178883 6.578666 1.108803 3.277930 15.009353 8.668454 12.228249 9.976522 2.334129 4.672782 13.390803 4.693828 6.196433 6.825953 1.793712 1.787079 0.000000 12.685439 11.758550 2.143958 7.071735 10.806074 11.286515 2.822571 9.429038 8.482465 5.214286 11.883415 10.536892 9.135463 13.565355 4.181359 2.866434 13.231224 5.174676 4.192734 6.585325 3.286941 1.108456 14.991834 9.245573 11.149349 8.624055 4.681953 2.317997 14.081759 6.188937 4.699440 7.366330 3.771199 3.347290 4.164244 0.000000 12.646780 11.375912 2.144297 7.078486 10.645967 11.249457 2.821536 9.261735 8.466172 5.213965 11.609214 10.630498 9.255645 13.425547 4.176757 2.870193 12.988092 5.171500 4.195380 6.584262 3.280553 1.108501 14.874678 8.956271 11.322819 8.870514 4.674410 2.326972 13.776305 6.183888 4.703767 7.363982 4.166721 3.347107 3.747871 1.793694 0.000000 13.928255 12.545816 2.109183 8.284336 11.886835 12.517382 3.387001 10.480053 9.695000 6.185659 12.829113 11.896874 10.504426 14.699669 4.573858 3.961420 14.232536 5.824098 5.359064 7.630759 2.573710 1.101032 16.163274 10.135765 12.590909 10.102123 4.733673 3.611562 15.005885 6.730882 6.020146 8.288080 3.353633 2.130558 3.339447 1.786234 1.786483 0.000000 3.147724 5.256259 14.868003 8.498395 4.879384 4.396573 13.489305 6.275393 7.105895 10.654630 4.309284 5.490181 6.743224 2.162685 12.886236 12.743346 2.928075 11.519034 11.364666 9.229850 15.710920 15.590158 1.104388 6.833198 5.531409 7.639490 13.569169 13.332204 2.919720 11.200453 10.894463 8.921178 15.705902 16.754084 15.490938 15.534379 15.304890 16.657976 0.000000 2.415413 5.809254 14.580703 8.061503 4.742461 3.828596 13.193878 6.102146 6.652254 10.334569 4.643777 4.625075 5.998697 2.150341 12.649660 12.380413 3.448642 11.278148 10.982396 8.894130 15.481371 15.255493 1.101331 6.874398 4.400479 6.766482 13.382096 12.931259 3.863690 11.017264 10.450060 8.657532 15.408255 16.516906 15.383829 15.077962 15.041828 16.339408 1.790631 0.000000 3.160202 5.244979 14.849283 8.515937 4.880927 4.406751 13.456772 6.278565 7.114759 10.582561 4.302611 5.512277 6.765623 2.162384 12.738665 12.809762 2.916602 11.340630 11.424488 9.125764 15.608511 15.669235 1.104235 6.840651 5.562287 7.670453 13.353837 13.479847 2.898636 10.914484 11.046295 8.678496 15.478113 16.678455 15.422951 15.576634 15.508088 16.725628 1.782564 1.791223 0.000000 0.9675294 0.0742027 0.0699063 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 11388 LenP2D= 35798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.80D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.068405623662 -993.071522117801 -0.003116494139 -992.803163585202 0.268358532599 -993.233867934703 -0.430704349501 -993.321724712480 -0.087856777777 -993.398690906535 -0.076966194055 -993.437691487045 -0.039000580509 -993.440321432246 -0.002629945202 -993.441354099973 -0.001032667727 -993.441450715593 -0.000096615620 -993.441482665488 -0.000031949895 -993.441486644023 -0.000003978535 -993.441532145084 -0.000045501061 -993.441538914136 -0.000006769052 -993.441535946247 0.000002967889 -993.441539242786 -0.000003296539 -993.441539362634 -0.000000119848 -993.441539364449 -0.000000001814 -993.441539364595 -0.000000000147 -993.441539364656 -0.000000000061 -993.441539364707 -0.000000000050 -993.441539365 21 9.894059697232e+02 -5.645149860759e+03 1.996574612590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24246900e+00 -7.21675434e-01 9.47810524e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001957940 0.001028169 0.000267989 0.032878482 0.078666954 -0.012703314 0.005421065 0.015904245 0.014174061 -0.016497191 -0.007288983 0.001111941 -0.000839202 0.006474085 -0.001526748 -0.002513284 -0.014577196 0.001637820 0.017680942 -0.005286904 -0.007415819 0.003027248 0.005864019 -0.002025658 0.019765193 -0.002722172 0.004342844 -0.017850969 0.003753612 -0.004763702 -0.028265077 -0.070899348 0.011663047 -0.002427748 -0.000956824 -0.000618396 0.004850600 -0.005891690 0.001837856 -0.011716175 -0.024716356 0.003785682 0.005375332 0.003739894 -0.002874918 -0.000508607 -0.003373296 0.004864818 0.009880417 0.023452259 -0.003557466 -0.002155365 0.004284719 -0.003787664 -0.002431879 -0.007269561 0.009621847 0.019105918 0.003326778 0.001026818 -0.000352981 -0.010506856 -0.010172672 -0.000775290 -0.011715449 -0.008592926 -0.021391691 -0.000348707 -0.000169747 -0.000317196 0.001290863 0.000533089 -0.002464638 -0.002358210 0.000234300 0.001853374 0.000935546 0.000425664 0.000449604 0.002131498 -0.002040277 0.000213210 -0.001604526 0.002612835 -0.004540994 -0.000691574 -0.000011212 -0.002519984 0.002210231 -0.002662629 -0.001885727 0.000823809 -0.001049904 -0.005435178 -0.000069507 -0.002642133 0.002522976 0.000346534 0.001768513 -0.000008727 -0.001260624 0.001208694 -0.002205876 0.004517401 0.003920360 0.002556014 0.001635705 0.000297933 -0.002111450 0.004726635 0.003668140 0.000213107 0.001046720 -0.001501828 -0.001232877 0.001906814 0.000616696 0.003962577 0.001811946 -0.000265077 -0.001265896 0.001659346 -0.001238858 0.078666954 0.012419243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.457967597686 -993.458004156312 -0.000036558626 -993.458003538455 0.000000617857 -993.458004276375 -0.000000737920 -993.458004306670 -0.000000030295 -993.458004324567 -0.000000017897 -993.458004324924 -0.000000000357 -993.458004324916 0.000000000008 -993.458004324961 -0.000000000045 -993.458004325 9 9.885562931726e+02 -5.618656774609e+03 1.983903605958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833976 -18.724486 -14.037152 -13.988401 -9.991677 -9.976691 -9.971627 -9.955048 -9.940547 -9.940435 -9.939356 -9.937501 -9.920031 -9.915540 -9.911920 -9.911097 -9.908970 -9.905949 -9.905803 -9.904165 -9.903580 -9.903546 -9.902760 -1.016884 -0.917328 -0.879749 -0.848514 -0.784645 -0.769657 -0.742248 -0.708507 -0.694067 -0.686809 -0.675802 -0.664682 -0.655810 -0.623038 -0.587662 -0.578717 -0.552861 -0.545000 -0.536587 -0.509304 -0.494939 -0.482611 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0.389532 0.393040 0.400158 0.403992 0.410223 0.413699 0.418633 0.424132 0.427012 0.436266 0.439278 0.446305 0.448385 0.454133 0.462189 0.467212 0.469769 0.488518 0.493312 0.500727 0.516646 0.527619 0.535697 0.552182 0.563469 0.569302 0.577030 0.584813 0.618910 0.626751 0.635480 0.640261 0.649643 0.656879 0.658395 0.674684 0.683392 0.695427 0.719259 0.742305 0.752421 0.756294 0.766012 0.770624 0.817796 0.823619 0.825094 0.831726 0.865902 0.879045 0.887225 0.897049 0.909961 0.923492 0.942589 0.947036 0.966029 0.975185 0.983167 0.985372 0.993391 1.012071 1.032315 1.044811 1.045835 1.050829 1.053280 1.068680 1.089883 1.091146 1.097980 1.109815 1.119638 1.123303 1.130422 1.139377 1.181804 1.185195 1.248468 1.257448 1.282298 1.300551 1.310279 1.313707 1.341384 1.398783 1.452453 1.465484 1.529428 1.544859 1.696482 1.739563 22.273135 22.332410 22.454733 22.515360 22.520578 22.538177 22.559149 22.567257 22.577356 22.593707 22.604308 22.614613 22.661375 22.688549 22.709940 22.716203 22.750159 22.786114 22.789231 31.539185 31.576982 41.512695 41.580952 29.115057 29.117720 22.047355 22.045515 15.957326 15.954379 15.955821 15.957263 15.957732 15.957836 15.955538 15.954440 15.951837 15.954038 15.954602 15.955246 15.954543 15.952721 15.953143 15.953712 15.953894 15.954998 15.954336 2.558023 2.595811 1.833546 1.884549 1.600667 1.560224 1.735830 1.670368 1.623075 1.481846 1.698025 1.565264 1.570133 1.617684 1.769818 1.561381 1.490024 1.709598 1.606705 1.512812 1.479096 1.228148 1.396139 1.435639 1.429890 1.416875 1.006121 1.381014 1.318291 1.181654 1.430541 1.334908 1.353940 1.168297 0.996780 1.110580 1.493614 1.276926 1.278717 1.184158 1.372622 1.491552 2.285921 1.520276 1.539418 1.372508 1.441356 1.797952 1.404475 1.374174 1.299330 1.280755 1.392261 1.223540 1.800946 1.801467 2.287277 1.576554 1.682493 1.789904 1.522670 1.386804 1.700423 1.676754 1.856518 2.267517 1.459993 1.138093 1.211581 1.196978 1.095174 1.351115 1.373447 1.573958 1.252865 1.410363 1.794481 0.760399 1.219895 1.665072 1.347283 1.343719 1.157047 1.349130 1.573650 1.403567 1.339198 1.444186 1.178481 1.018409 1.311242 1.532020 1.569472 1.366626 1.604727 1.593309 1.690501 1.254123 1.305589 1.410420 1.640769 1.818688 1.862510 1.469872 1.991039 1.425584 1.583807 1.573535 1.483812 1.392811 1.903626 1.014018 1.944669 1.908846 1.438104 1.884806 1.719720 1.664473 1.474494 1.555002 1.661082 1.643282 1.561329 1.575728 1.589938 1.963906 1.764501 1.916618 1.905653 2.068562 1.676442 1.730689 1.720462 1.857621 1.551262 2.185618 2.128090 2.147747 2.203096 2.098078 1.837516 2.153498 2.139429 2.054925 2.390617 2.084906 2.072139 1.684634 1.926550 2.179749 1.694215 2.370623 2.564810 2.363004 2.502119 2.435135 3.181172 2.632211 2.886193 2.542945 2.664729 1.895235 2.272985 2.431696 2.453413 2.106034 2.137699 2.340011 2.342758 2.361052 2.581399 2.295825 2.583979 2.637997 2.550296 2.807202 2.900878 2.695369 2.656275 2.732671 2.749620 2.770772 2.811960 2.826709 2.930459 2.886300 2.880719 2.836095 2.822147 2.646271 2.891838 2.694784 2.771594 2.940370 2.547941 2.924966 2.555743 2.891632 2.838865 2.894245 2.735892 2.901696 2.672864 2.981651 2.711456 2.559182 2.822274 2.825959 2.831015 2.671570 2.766065 2.760212 2.746774 2.836952 2.962696 3.085940 4.038615 3.979035 5.199155 5.364851 57.410514 57.410245 57.406702 57.391766 57.412460 57.413009 57.394648 57.408797 57.406739 57.403979 57.398822 57.388422 57.399069 57.393391 57.390392 57.395208 57.400936 57.383747 57.383078 80.069765 80.067387 105.844027 105.843325 9.885562931726D+02 PT4650.900S 2018-03-19T10:23:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256980 -0.214829 -0.168301 -0.087493 0.195850 0.153142 0.477687 -0.497674 0.244725 0.458969 0.134726 -0.352421 -0.357370 0.375429 -0.369462 -0.351442 -0.455404 -0.412744 -0.412666 -0.396837 -0.641368 -0.643264 -0.807341 0.289792 0.263968 0.262468 0.222991 0.225524 0.260883 0.229797 0.272491 0.226094 0.234174 0.227602 0.229260 0.235380 0.229228 0.227411 0.246494 0.255280 0.246232 0.00000 -9.97669 -9.97163 -9.95505 -9.94055 -9.94044 -9.93936 -9.93750 -9.92003 -9.91554 -9.91192 -9.91110 -9.90897 -9.90595 -9.90580 -9.90417 -9.90358 -9.90355 -9.90276 -1.01688 -0.91733 -0.87975 -0.84851 -0.78464 -0.76966 -0.74225 -0.70851 -0.69407 -0.68681 -0.67580 -0.66468 -0.65581 -0.62304 -0.58766 -0.57872 -0.55286 -0.54500 -0.53659 -0.50930 -0.49494 -0.48261 -0.46977 -0.45000 -0.44456 -0.42728 -0.42580 -0.41952 -0.41745 -0.40349 -0.39788 -0.39227 -0.38313 -0.37938 -0.37565 -0.37480 -0.37332 -0.36461 -0.36352 -0.35003 -0.34581 -0.34395 -0.34214 -0.33542 -0.33302 -0.32959 -0.31722 -0.29794 -0.29634 -0.29358 -0.25918 -0.23201 -0.22889 -0.22700 -0.21213 -0.19031 -0.18350 -0.16868 -0.08442 -0.07629 -0.04060 -0.03585 -0.02227 0.01644 0.04870 0.05590 0.05990 0.07300 0.08571 0.09335 0.09427 0.10679 0.11274 0.11310 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1.10982 1.11964 1.12330 1.13042 1.13938 1.18180 1.18519 1.24847 1.25745 1.28230 1.30055 1.31028 1.31371 1.34138 1.39878 1.45245 1.46548 1.52943 1.54486 1.69648 1.73956 22.27313 22.33241 22.45473 22.51536 22.52058 22.53818 22.55915 22.56726 22.57736 22.59371 22.60431 22.61461 22.66137 22.68855 22.70994 22.71620 22.75016 22.78611 22.78923 31.53919 31.57698 41.51270 41.58095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 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1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 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H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13233 0.85933 0.95060 0.89512 1.03199 1.16685 1.24030 0.20152 0.33451 0.45032 1.13253 0.85917 0.97340 0.86850 1.28364 1.08438 0.99675 0.42850 0.26452 0.36963 1.15908 0.83121 0.80889 0.70251 0.94765 1.08730 1.05801 0.08279 0.25614 0.21543 1.15966 0.83040 0.87325 0.76168 0.95100 1.00074 0.99278 0.01348 0.22847 0.27583 1.17431 0.81378 0.74928 0.46983 0.92679 0.89763 0.80118 -0.10679 -0.17560 0.23705 1.17440 0.81378 0.76900 0.36584 0.73502 0.96770 0.84012 0.04430 -0.05585 0.19200 1.17443 0.81409 0.76834 0.32234 0.83069 0.85649 0.87283 -0.08087 0.03333 -0.00174 1.17433 0.81393 0.74797 0.58987 0.91536 0.94707 0.76188 0.12817 0.18112 0.23177 1.17439 0.81402 0.76474 0.38089 0.85589 0.92903 0.79267 -0.02959 -0.11373 0.20194 1.17431 0.81397 0.75189 0.42358 0.90245 0.85610 0.86609 -0.12654 -0.03390 -0.09379 1.17453 0.81388 0.78441 0.29611 0.91727 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0.50768 0.20140 0.51124 0.23120 0.51224 0.22844 0.51775 0.24355 0.51776 0.24420 0.50784 0.23741 0.51532 0.25857 0.51150 0.21863 0.51409 0.26510 0.51055 0.25123 0.51322 0.26771 0.51037 0.25100 0.51057 0.25075 0.51048 0.25021 0.51322 0.26802 0.50507 0.24722 0.50553 0.24350 0.50520 0.24769 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.262864 -0.261025 -0.149029 -0.087268 0.212542 0.153697 0.410064 -0.491464 0.229750 0.465835 0.139068 -0.348111 -0.354150 0.339861 -0.361461 -0.336657 -0.424794 -0.393489 -0.405817 -0.390899 -0.645809 -0.646499 -0.786010 0.290915 0.257562 0.259313 0.238698 0.238039 0.254748 0.226102 0.269871 0.220809 0.238226 0.219073 0.238636 0.238681 0.239307 0.218757 0.247710 0.250962 0.247118 0.00000 1.77491440e+00 -8.93329941e-01 -4.93335950e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5114 -2.2706 -0.1254 5.0521 -53.2581 -141.3079 -134.2943 13.1159 0.4784 -4.2519 56.3620 -31.6878 -24.6742 13.1159 0.4784 -4.2519 150.7248 -44.0524 29.3895 20.9375 9.7321 20.2253 5.3201 6.1478 19.7816 -29.8746 -12063.8817 -1274.5328 -449.1800 9.6336 104.9529 57.3355 181.6061 -71.3010 178.4412 -3230.1260 -3016.8961 -280.2658 -76.3582 -67.5114 -32.2904 0 -993.4580043 7.503E-9 3.958E-5 41.9037838,-23.5591212,-18.3446627,9.7513279,0.3556913,-3.1611662 C01 [X(C19H18N2O2)] 1.7749144 -0.8933299 -0.0493336 @ -0.000002392 -0.000023798 0.000029061 0.000065541 0.000150462 0.000009417 0.000032597 0.000037600 0.000013024 -0.000067751 0.000046332 0.000027989 0.000032005 0.000080639 0.000008156 -0.000024346 -0.000010848 0.000004265 -0.000011150 0.000023976 0.000006183 -0.000022770 -0.000002294 0.000007391 0.000055436 -0.000026997 0.000006787 -0.000033909 0.000015636 0.000017924 -0.000111025 -0.000260271 -0.000042789 -0.000005988 0.000008404 -0.000005681 -0.000018809 0.000014911 -0.000002571 0.000006226 0.000045118 -0.000004702 -0.000055553 -0.000032383 -0.000000678 -0.000088250 -0.000017636 -0.000018013 0.000051186 0.000030520 -0.000004605 0.000034010 -0.000007126 0.000011839 0.000041527 0.000019239 0.000007391 0.000051529 -0.000056501 -0.000108301 0.000031579 0.000018553 0.000038872 0.000051946 0.000007587 -0.000010038 0.000017827 -0.000018100 -0.000015802 0.000012785 -0.000001521 -0.000000968 0.000003610 -0.000001514 0.000003510 -0.000012560 -0.000007143 0.000003679 -0.000001605 -0.000004820 -0.000007236 -0.000019488 0.000012594 -0.000001584 -0.000009353 -0.000013693 -0.000000778 0.000003235 0.000001485 0.000000719 -0.000001288 -0.000006325 0.000001267 -0.000016780 0.000015911 0.000040449 -0.000024590 -0.000015279 -0.000018716 0.000009687 -0.000002300 0.000019550 0.000003953 -0.000029143 0.000010089 0.000011339 0.000015159 -0.000009237 -0.000022923 0.000010979 0.000001297 0.000012173 -0.000008154 -0.000035132 0.000008014 -0.000017586 0.000022060 0.000004199 -0.000009815 -0.000012635 0.000010126 0.000018142 0.000008544 288.2154999999998 AuxInfo=1/0/N:23,21,22,18,19,13,15,16,12,17,8,20,14,10,9,7,5,11,6,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s4s8;;s2s5;s6;s9s12;s1;s7;s7;s11s14;s10s15;s10s16;s4s10;s3;s3;s14;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000276292 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:23,21,22,18,19,13,15,16,12,17,8,20,14,10,9,7,5,11,6,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s4s8;;s2s5;s6;s9s12;s1;s7;s7;s11s14;s10s15;s10s16;s4s10;s3;s3;s14;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9847.inp" -scrdir="/scratch/" chk=000276292-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000051 0.036178 0.011241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.414295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.7388715496 266 624 266 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,21,22,18,19,13,15,16,12,17,8,20,14,10,9,7,5,11,6,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s4s8;;s2s5;s6;s9s12;s1;s7;s7;s11s14;s10s15;s10s16;s4s10;s3;s3;s14;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.189444 0.000000 12.166022 10.592452 0.000000 5.649826 5.290449 6.552899 0.000000 2.474502 2.429194 10.035135 3.786450 0.000000 1.413330 3.695449 10.753634 4.238889 1.418794 0.000000 10.780039 9.265194 1.394089 5.183216 8.648324 9.368485 0.000000 3.748129 2.914120 8.620886 2.504028 1.415337 2.437931 7.235165 0.000000 4.238505 4.330914 7.939958 1.415318 2.465663 2.826090 6.560139 1.417995 0.000000 7.925138 6.615884 4.273475 2.439023 5.795661 6.518208 2.879393 4.390666 3.741365 0.000000 2.912872 1.276627 10.917333 5.036705 1.491623 2.522088 9.549699 2.533049 3.837032 6.761778 0.000000 2.404065 4.897498 10.246560 3.729164 2.472106 1.412721 8.888365 2.839291 2.469768 6.130681 3.830361 0.000000 3.689442 5.135847 8.877625 2.429371 2.832601 2.422691 7.531658 2.450884 1.432266 4.834122 4.323930 1.401652 0.000000 1.400370 3.664138 12.866078 6.497011 2.837837 2.423273 11.477438 4.252116 5.095853 8.615169 2.497551 3.688801 4.844628 0.000000 10.261039 8.394915 2.464717 4.903518 8.021045 8.872386 1.434347 6.627120 6.162306 2.467358 8.786618 8.563279 7.282560 10.838912 0.000000 9.970966 8.907533 2.465725 4.329003 7.989559 8.561449 1.438016 6.599784 5.741052 2.462368 9.031408 7.946837 6.561356 10.777285 2.458277 0.000000 2.425955 2.413276 12.337934 6.262631 2.485301 2.809897 10.962419 3.806225 4.948961 8.143306 1.465691 4.220528 5.091542 1.375697 10.219318 10.390622 0.000000 8.901244 7.071515 3.741492 3.716170 6.651816 7.524554 2.464038 5.271631 4.877101 1.423480 7.420105 7.286131 6.059703 9.457614 1.402370 2.817413 8.843067 0.000000 8.572929 7.673103 3.742213 2.931399 6.619419 7.163542 2.468297 5.243243 4.343609 1.425930 7.711050 6.562125 5.184166 9.392284 2.824889 1.398679 9.043669 2.439693 0.000000 6.491000 5.354319 5.732928 1.317223 4.363142 5.091516 4.338843 2.974418 2.379987 1.459603 5.380324 4.799453 3.591964 7.170175 3.794731 3.805789 6.730375 2.499195 2.524150 0.000000 13.079799 11.168820 1.469675 7.575604 10.856866 11.678891 2.481792 9.451367 8.912037 5.171922 11.616113 11.279068 9.943401 13.686197 2.875648 3.810755 13.059485 4.278009 4.949919 6.591793 0.000000 12.846534 11.571610 1.470095 7.205331 10.833163 11.437186 2.483803 9.431833 8.617018 5.169978 11.808570 10.803707 9.411236 13.636237 3.810138 2.876704 13.198583 4.947507 4.275323 6.599020 2.541264 0.000000 2.404520 4.987300 14.346759 7.923656 4.335230 3.730423 12.957183 5.745846 6.511529 10.091036 3.922364 4.801401 6.089367 1.506356 12.330576 12.226674 2.575398 10.947068 10.835478 8.642876 15.179848 15.093251 0.000000 4.618283 2.568026 8.216199 2.802768 2.148856 3.415358 6.854321 1.095788 2.202979 4.113715 2.704688 3.933893 3.461052 4.877213 6.120160 6.390611 4.144977 4.776220 5.121066 2.823986 8.933396 9.126912 6.382264 0.000000 2.602490 5.841182 11.022676 4.612624 3.454158 2.171261 9.690364 3.932823 3.469685 7.010428 4.692748 1.093762 2.184187 3.999910 9.446953 8.678438 4.817060 8.207215 7.322153 5.739831 12.104598 11.495754 4.824186 5.027028 0.000000 4.577776 6.205662 8.609301 2.604775 3.926373 3.425056 7.320549 3.430694 2.170826 4.840345 5.417728 2.176446 1.094205 5.820466 7.249016 6.238435 6.158701 6.145811 4.930081 3.824125 9.759368 9.010091 6.977520 4.356364 2.537737 0.000000 11.023145 8.881534 2.722049 5.846271 8.732466 9.659123 2.199981 7.369740 7.032882 3.446606 9.380308 9.437859 8.200490 11.518207 1.093292 3.459267 10.819400 2.156073 3.917985 4.654751 2.528243 4.186452 13.009652 6.770607 10.346969 8.222555 0.000000 10.543655 9.735311 2.717865 4.977519 8.686056 9.150881 2.200815 7.330865 6.371154 3.443005 9.790822 8.427934 7.037922 11.420141 3.457343 1.093618 11.111536 3.910885 2.152033 4.674688 4.181967 2.523499 12.839270 7.206675 9.074057 6.587279 4.378776 0.000000 3.407005 2.675409 13.083257 7.205659 3.481829 3.903164 11.723524 4.711001 5.940793 8.951400 2.199657 5.313148 6.168036 2.134414 10.913136 11.227338 1.093451 9.549740 9.909016 7.571177 13.733542 13.992820 2.818720 4.873802 5.883374 7.241500 11.445693 11.980071 0.000000 8.700640 6.548722 4.622932 4.025345 6.398151 7.378993 3.453113 5.095374 4.952885 2.181045 7.003378 7.314303 6.211339 9.130928 2.161229 3.915210 8.421772 1.097801 3.436940 2.710214 4.904640 5.922678 10.612395 4.483050 8.282350 6.453989 2.466935 5.008679 9.051989 0.000000 8.070025 7.637946 4.634799 2.603440 6.314529 6.685954 3.464880 5.018957 3.946854 2.167347 7.519243 5.948693 4.565936 8.987406 3.919816 2.172487 8.770013 3.425478 1.095097 2.727109 5.932750 4.919130 10.384248 5.093072 6.622438 4.184609 5.012770 2.486578 9.692610 4.332979 0.000000 6.314274 4.710371 6.283576 2.121758 4.067732 4.979132 4.913205 2.759629 2.645116 2.184645 4.875160 4.947963 3.946651 6.827863 4.067477 4.646537 6.253020 2.666772 3.487807 1.111806 6.942088 7.308784 8.308050 2.385985 5.949233 4.394630 4.728127 5.602233 7.011338 2.403936 3.821492 0.000000 13.026879 11.157395 2.142790 7.617534 10.833563 11.640611 2.815497 9.450341 8.916225 5.210410 11.590449 11.244915 9.930167 13.631992 2.859265 4.177236 13.016741 4.189602 5.172586 6.567486 1.108490 3.289471 15.113221 8.952769 12.061131 9.753193 2.317082 4.674153 13.689551 4.677421 6.191977 6.812300 0.000000 14.109456 12.237989 2.109533 8.556993 11.905889 12.703475 3.386184 10.495770 9.916365 6.187299 12.682445 12.260951 10.907395 14.739381 3.960457 4.575223 14.125892 5.361459 5.825831 7.625769 1.100997 2.574685 16.231847 9.991742 13.059958 10.668912 3.616061 4.729655 14.805356 6.005595 6.742951 8.019666 1.786429 0.000000 12.999959 10.770346 2.143959 7.632311 10.686591 11.615207 2.821859 9.296044 8.910334 5.221598 11.324094 11.340648 10.048028 13.505515 2.873355 4.180365 12.784013 4.204377 5.178883 6.578667 1.108803 3.277929 15.009353 8.668453 12.228249 9.976523 2.334129 4.672782 13.390804 4.693827 6.196432 6.825953 1.793711 1.787078 0.000000 12.685438 11.758550 2.143959 7.071735 10.806073 11.286515 2.822571 9.429038 8.482465 5.214285 11.883415 10.536892 9.135463 13.565354 4.181359 2.866433 13.231224 5.174676 4.192734 6.585325 3.286940 1.108456 14.991834 9.245572 11.149349 8.624055 4.681953 2.317997 14.081759 6.188936 4.699439 7.366330 3.771198 3.347290 4.164244 0.000000 12.646780 11.375911 2.144298 7.078486 10.645967 11.249457 2.821536 9.261735 8.466172 5.213965 11.609213 10.630498 9.255645 13.425547 4.176757 2.870192 12.988092 5.171501 4.195380 6.584262 3.280554 1.108502 14.874678 8.956271 11.322818 8.870514 4.674410 2.326972 13.776305 6.183888 4.703766 7.363982 4.166721 3.347107 3.747872 1.793694 0.000000 13.928254 12.545816 2.109183 8.284336 11.886834 12.517382 3.387000 10.480052 9.695000 6.185658 12.829113 11.896874 10.504427 14.699669 4.573858 3.961419 14.232536 5.824098 5.359064 7.630759 2.573710 1.101031 16.163274 10.135764 12.590909 10.102123 4.733673 3.611562 15.005885 6.730882 6.020145 8.288080 3.353633 2.130558 3.339447 1.786235 1.786483 0.000000 3.147723 5.256259 14.868002 8.498394 4.879383 4.396572 13.489305 6.275393 7.105894 10.654629 4.309284 5.490181 6.743223 2.162685 12.886235 12.743346 2.928075 11.519033 11.364665 9.229850 15.710919 15.590158 1.104388 6.833198 5.531409 7.639490 13.569168 13.332203 2.919720 11.200452 10.894463 8.921177 15.705902 16.754084 15.490938 15.534379 15.304890 16.657975 0.000000 2.415413 5.809254 14.580703 8.061503 4.742461 3.828596 13.193878 6.102147 6.652254 10.334569 4.643778 4.625074 5.998696 2.150341 12.649660 12.380413 3.448642 11.278147 10.982396 8.894130 15.481371 15.255493 1.101332 6.874399 4.400479 6.766482 13.382096 12.931258 3.863690 11.017265 10.450060 8.657532 15.408256 16.516907 15.383829 15.077962 15.041828 16.339408 1.790631 0.000000 3.160202 5.244980 14.849282 8.515937 4.880927 4.406751 13.456772 6.278565 7.114759 10.582561 4.302612 5.512277 6.765622 2.162384 12.738666 12.809763 2.916602 11.340630 11.424487 9.125764 15.608511 15.669235 1.104235 6.840651 5.562287 7.670453 13.353837 13.479846 2.898636 10.914484 11.046296 8.678496 15.478114 16.678456 15.422951 15.576633 15.508088 16.725628 1.782564 1.791223 0.000000 C19H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,21,22,18,19,13,15,16,12,17,8,20,14,10,9,7,5,11,6,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3;s5;s4s8;;s2s5;s6;s9s12;s1;s7;s7;s11s14;s10s15;s10s16;s4s10;s3;s3;s14;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9675293 0.0742027 0.0699063 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 11388 LenP2D= 35798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.80D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.082979542583 -993.078974575332 0.004004967252 -992.877445595103 0.201528980229 -993.176185341552 -0.298739746449 -993.376920468684 -0.200735127132 -993.442580416703 -0.065659948019 -993.454694492301 -0.012114075598 -993.457116010177 -0.002421517876 -993.457860809875 -0.000744799698 -993.457899094675 -0.000038284800 -993.457915066708 -0.000015972033 -993.457994016136 -0.000078949428 -993.457997845965 -0.000003829829 -993.457991509948 0.000006336017 -993.458000926964 -0.000009417017 -993.458001314948 -0.000000387984 -993.458001326754 -0.000000011806 -993.458001327573 -0.000000000819 -993.458001327652 -0.000000000079 -993.458001327699 -0.000000000047 -993.458001328 20 9.885562909398e+02 -5.618656573478e+03 1.983903409661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.97D+03 3.02D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.93D+02 3.82D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.82D+00 1.51D-01. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.86D-04 2.95D-03. 89 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.25D-07 2.85D-05. 18 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.06D-11 2.99D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.37D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 601 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 567.330 10.512 219.824 5.701 -3.405 115.567 974.031 77.355 525.723 20.295 2.197 193.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4355.500S 2018-03-19T10:41:32.000+01:00 -18.83398 -18.72449 -14.03716 -13.98841 -9.99169 -9.97669 -9.97163 -9.95505 -9.94055 -9.94043 -9.93936 -9.93751 -9.92003 -9.91554 -9.91192 -9.91110 -9.90897 -9.90596 -9.90580 -9.90417 -9.90357 -9.90354 -9.90276 -1.01688 -0.91733 -0.87975 -0.84852 -0.78464 -0.76965 -0.74225 -0.70851 -0.69407 -0.68681 -0.67580 -0.66468 -0.65581 -0.62304 -0.58766 -0.57872 -0.55286 -0.54500 -0.53659 -0.50930 -0.49494 -0.48261 -0.46978 -0.45000 -0.44456 -0.42728 -0.42580 -0.41952 -0.41745 -0.40349 -0.39788 -0.39227 -0.38313 -0.37938 -0.37565 -0.37480 -0.37333 -0.36461 -0.36352 -0.35004 -0.34581 -0.34395 -0.34215 -0.33542 -0.33303 -0.32958 -0.31722 -0.29794 -0.29634 -0.29359 -0.25918 -0.23202 -0.22889 -0.22701 -0.21214 -0.19031 -0.18351 -0.16868 -0.08442 -0.07629 -0.04060 -0.03585 -0.02227 0.01644 0.04870 0.05589 0.05990 0.07300 0.08570 0.09334 0.09428 0.10678 0.11273 0.11310 0.11918 0.12534 0.12745 0.13166 0.13189 0.14206 0.14962 0.14973 0.15432 0.15701 0.16176 0.17487 0.17519 0.17859 0.17983 0.19261 0.19384 0.20221 0.20625 0.21566 0.22330 0.22824 0.23622 0.23950 0.24286 0.25351 0.25496 0.26441 0.26651 0.27105 0.27801 0.28291 0.29328 0.29950 0.30431 0.30448 0.31034 0.31600 0.31874 0.32482 0.32819 0.33476 0.33906 0.34208 0.34326 0.34568 0.34802 0.35796 0.36017 0.36770 0.37029 0.37508 0.38040 0.38338 0.38952 0.39306 0.40018 0.40401 0.41020 0.41370 0.41865 0.42414 0.42701 0.43627 0.43927 0.44630 0.44842 0.45413 0.46218 0.46720 0.46977 0.48852 0.49331 0.50071 0.51665 0.52763 0.53572 0.55217 0.56346 0.56928 0.57703 0.58480 0.61891 0.62675 0.63547 0.64025 0.64964 0.65689 0.65838 0.67468 0.68340 0.69543 0.71924 0.74231 0.75244 0.75630 0.76600 0.77063 0.81780 0.82361 0.82510 0.83172 0.86590 0.87904 0.88722 0.89704 0.90996 0.92348 0.94259 0.94705 0.96602 0.97518 0.98314 0.98534 0.99338 1.01208 1.03229 1.04481 1.04584 1.05084 1.05328 1.06869 1.08989 1.09114 1.09800 1.10980 1.11963 1.12329 1.13042 1.13937 1.18176 1.18518 1.24846 1.25744 1.28229 1.30056 1.31027 1.31370 1.34137 1.39877 1.45245 1.46547 1.52940 1.54485 1.69648 1.73956 22.27313 22.33241 22.45473 22.51536 22.52057 22.53817 22.55915 22.56726 22.57736 22.59371 22.60431 22.61461 22.66138 22.68855 22.70993 22.71620 22.75016 22.78612 22.78923 31.53918 31.57697 41.51269 41.58095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.262835 -0.260992 -0.148970 -0.087246 0.212468 0.153691 0.409873 -0.491387 0.229837 0.465836 0.139000 -0.348093 -0.354201 0.339735 -0.361403 -0.336557 -0.424703 -0.393450 -0.405895 -0.390926 -0.645890 -0.646454 -0.786012 0.290908 0.257551 0.259326 0.238673 0.238059 0.254749 0.226092 0.269893 0.220812 0.238235 0.219105 0.238641 0.238668 0.239295 0.218747 0.247721 0.250969 0.247128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.262835 -0.260992 -0.148970 -0.087246 0.212468 0.153691 0.409873 -0.200480 0.229837 0.465836 0.139000 -0.090542 -0.094874 0.339735 -0.122730 -0.098498 -0.169954 -0.167357 -0.136002 -0.170114 0.050090 0.050257 -0.040194 0.00000 1.76248156e+00 -8.26757769e-01 -4.00999301e-01 5.67330045e+02 1.05118117e+01 2.19824293e+02 5.70146649e+00 -3.40516671e+00 1.15566589e+02 -130.9967 -5.3319 -3.4878 -0.0009 -0.0003 0.0007 1.3630 23.6552 26.9364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -130.9963 23.6255 26.8922 33.1712 61.4114 76.4122 94.5553 119.3421 127.8937 151.5801 161.4700 170.1808 186.6935 200.2335 232.0763 233.2502 256.2599 295.8294 314.5870 359.1870 373.6325 406.6813 428.5257 432.1650 433.8781 453.4454 478.4234 503.4659 518.7102 533.8510 543.1459 563.4640 565.6718 572.6180 628.2050 636.0103 697.7205 706.2483 739.2431 743.3795 763.0836 797.0065 809.1369 828.7297 834.9623 851.3982 875.7566 910.7194 919.8563 925.1189 940.0745 945.2662 968.3504 980.3062 990.2226 994.7277 1001.5580 1041.4217 1055.6698 1063.1966 1106.0599 1111.1013 1121.5423 1128.0219 1158.4297 1165.5163 1171.2483 1190.7423 1207.3811 1246.1868 1257.3362 1257.7551 1274.0994 1317.1115 1328.7043 1360.3578 1369.3163 1380.6206 1393.7110 1397.6594 1429.2673 1429.9773 1450.0091 1457.6274 1461.5626 1463.5273 1464.8966 1467.2250 1476.9230 1493.1152 1506.2945 1532.8081 1548.7864 1556.1447 1566.1954 1589.0449 1613.1979 1630.8280 1634.5530 2942.5360 2946.2037 2953.4442 2997.8611 3014.2280 3017.4692 3081.1821 3099.8589 3109.9315 3117.3782 3117.3999 3145.5947 3145.7802 3154.7500 3165.4471 3169.2995 3172.0941 3175.6535 1.0273 4.7806 4.2667 4.4432 4.6692 2.3243 5.1787 2.2796 2.9287 4.1377 2.9967 3.5352 4.5819 1.1749 4.3877 4.3894 2.3939 3.7677 4.9974 3.9144 4.5314 5.1794 3.1747 4.0140 4.0693 4.6911 4.4273 4.3973 4.2630 3.1018 5.0989 4.3890 3.8950 4.1352 6.4823 6.3060 3.9013 5.1991 4.6590 3.9259 3.3661 5.9529 1.3140 1.6133 1.6777 3.6171 1.4691 3.1907 3.2588 2.1886 3.0417 1.3730 1.3413 1.4089 1.5167 2.9071 1.5768 1.4895 1.5042 2.3953 1.2377 1.3254 1.4026 1.5127 3.4117 1.7867 2.0377 1.3711 2.8225 1.6888 2.7841 1.8929 1.5735 1.6282 2.9090 2.1784 3.9363 7.8488 2.5658 1.2710 2.5079 1.7569 2.6845 1.4617 1.6101 1.0447 1.0402 1.3405 1.0459 1.1071 1.1316 2.8036 7.0152 10.3326 7.6010 6.3311 6.9408 7.6223 6.3914 1.0857 1.0369 1.0392 1.0373 1.0996 1.1027 1.0981 1.0965 1.0945 1.0985 1.0900 1.0910 1.0874 1.0881 1.0936 1.0952 1.0925 1.0976 0.0104 0.0016 0.0018 0.0029 0.0104 0.0080 0.0273 0.0191 0.0282 0.0560 0.0460 0.0603 0.0941 0.0278 0.1392 0.1407 0.0926 0.1943 0.2914 0.2975 0.3727 0.5047 0.3435 0.4417 0.4513 0.5683 0.5970 0.6567 0.6758 0.5208 0.8863 0.8210 0.7343 0.7989 1.5072 1.5029 1.1190 1.5279 1.5001 1.2782 1.1548 2.2279 0.5068 0.6528 0.6891 1.5448 0.6638 1.5592 1.6246 1.1036 1.5838 0.7228 0.7410 0.7977 0.8762 1.6948 0.9319 0.9518 0.9877 1.5953 0.8921 0.9640 1.0395 1.1341 2.6975 1.4300 1.6470 1.1454 2.4242 1.5452 2.5932 1.7643 1.5049 1.6642 3.0259 2.3751 4.3486 8.8146 2.9364 1.4628 3.0184 2.1167 3.3255 1.8298 2.0264 1.3184 1.3152 1.7002 1.3441 1.4542 1.5127 3.8809 9.9146 14.7421 10.9854 9.4189 10.6422 11.9441 10.0611 5.5387 5.3028 5.3410 5.4927 5.8865 5.9153 6.1425 6.2081 6.2368 6.2898 6.2413 6.3603 6.3402 6.3804 6.4564 6.4816 6.4768 6.5219 0.0971 2.0900 2.4178 1.1609 0.1296 0.2920 1.6117 5.9327 1.0006 0.4449 1.6186 3.7168 0.3876 0.1722 7.9207 4.6843 0.3599 7.3873 2.3370 12.1083 3.1501 0.3842 1.5334 3.3640 1.2738 1.6914 2.1430 8.6374 8.3813 15.4698 14.7386 2.5155 14.0156 6.4452 3.1621 0.9805 3.5501 1.1082 3.1299 11.7362 0.4558 25.9401 8.7727 23.1345 79.1746 10.8234 38.9418 32.3610 27.7125 15.5512 34.5873 2.4886 0.1062 9.0543 23.5325 0.0653 0.2148 8.1364 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